FILEID collect Tue Oct 17 1 4.00 07/07/07 17:12:11 2007may0010 SITEID Southampton TITLE /home/diska/2007may0010 CHEM C10 H8 Cl1 N1 O1 S1 CELL 15.1614 4.3325 15.3278 90.0000 108.5762 90.0000 954.378 CELLSD 0.0005 0.0002 0.0004 0.0000 0.0019 0.0000 0.061 ORT1 -1.1288678e-02 3.1431282e-02 6.0627057e-02 ORT2 -6.8113455e-02 2.7937579e-02 -3.3252685e-02 ORT3 -9.9202979e-03 -2.2758802e-01 4.2910318e-03 SOURCE MO 0.71073 0.70930 0.71359 2.00000 0.00 0.00 LIMITS -45.00 60.00 -210.00 210.00 -360.00 360.00 -100.00 100.00 -360.00 360.00 MORPH Needle DNSMET ? CCOLOR Colourless CSIZE 0.28 x 0.02 x 0.01 ADPAR 304.9099 285.6592 3.0000 512 ADCOR -0.5531 0.2497 0.0000 -0.0260 -0.4325 0.0075 BRAVAIS Monoclinic(b-unique) P REF1K 0 0 0 0.000 0.000 0.000 0.000 76.60 135.00 110.00 3.18 0.400234 0.267664 0.597225 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 364.06 153.84 257.30 4.60 -0.304475 0.031992 0.339531 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 542.85 148.99 193.00 6.03 -0.740066 0.106270 0.168239 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.72 242.00 316.54 7.76 0.550197 0.247353 0.330075 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 31.38 231.74 580.00 10.65 0.599127 0.295086 0.374948 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 124.03 247.15 391.50 7.49 0.434180 0.166598 0.277846 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 145.82 249.03 190.50 3.77 0.386662 0.138746 0.256494 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 244.84 220.26 2263.00 20.73 0.099531 0.042614 0.260627 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.82 242.47 851.00 9.14 -0.767378 0.112906 -0.121819 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 392.06 276.14 8293.00 39.29 -0.261839 -0.011236 -0.054792 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.81 316.44 528.85 10.74 -0.568986 0.066279 -0.283392 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 452.41 333.76 1190.50 13.93 -0.367790 0.025266 -0.281269 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 605.77 328.05 179.50 4.60 -0.722079 0.137988 -0.357810 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 549.11 325.20 262.50 7.50 -0.609959 0.087155 -0.321063 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 68.16 391.96 2306.90 18.40 0.665424 0.284818 -0.088852 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 246.92 364.71 5857.14 31.58 0.240458 0.069110 -0.187951 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 201.57 381.76 1463.00 19.59 0.372416 0.120878 -0.192216 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.01 333.62 360.00 3.67 -0.107793 0.003646 -0.202194 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 514.35 412.97 2352.50 20.78 -0.439659 0.114101 -0.533327 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 62.25 490.47 244.51 4.29 0.708939 0.368591 -0.331052 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 64.28 492.10 337.91 7.72 0.705838 0.367782 -0.336957 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 25.85 421.55 106.83 2.87 0.748436 0.358672 -0.126971 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 110.04 490.00 254.00 5.66 0.624068 0.315838 -0.381078 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 239.43 547.14 1296.60 14.25 0.361714 0.273154 -0.642803 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.79 512.15 189.00 4.33 0.024104 0.181584 -0.680260 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 541.18 501.06 565.31 6.84 -0.408887 0.214601 -0.738504 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 236.48 75.33 518.00 11.29 0.042346 -0.154688 0.649707 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 290.39 25.37 862.00 16.36 0.226570 -0.180137 0.712361 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 404.70 73.51 1157.04 9.88 0.474051 -0.108267 0.501844 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 406.55 75.02 1576.54 16.37 0.477570 -0.106910 0.496379 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 60.85 143.04 1616.00 15.35 -0.441141 -0.283283 0.584019 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.81 164.42 1062.00 7.93 0.367212 -0.025375 0.282400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 388.81 162.45 490.00 7.30 0.363594 -0.026524 0.290022 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 171.98 248.06 363.00 6.54 -0.322711 -0.107570 0.239001 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 210.07 249.29 5837.50 29.94 -0.226480 -0.066809 0.203351 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 454.21 242.70 212.50 4.19 0.463370 -0.011727 -0.010730 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 570.70 180.69 1206.00 12.00 0.775335 -0.112022 0.058967 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 44.70 316.60 1365.50 12.07 -0.656349 -0.282737 0.137476 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 159.32 283.91 1265.94 14.78 -0.391486 -0.122918 0.141946 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.58 253.11 246.50 4.57 -0.314342 -0.100737 0.219370 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 386.09 254.82 7217.56 36.30 0.266848 0.011965 0.017159 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 394.85 326.26 919.00 13.06 0.217895 -0.002413 -0.211912 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 552.21 281.62 295.50 7.70 0.658375 -0.079679 -0.202895 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 291.14 371.14 2036.56 20.37 -0.123273 -0.046335 -0.251405 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 359.73 338.86 1717.00 15.49 0.104580 -0.006391 -0.218897 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.87 326.52 231.60 2.12 0.140579 -0.000020 -0.188550 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 69.28 479.91 317.00 7.57 -0.695180 -0.351223 -0.313751 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 109.31 470.69 475.78 8.25 -0.620664 -0.297795 -0.334074 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 183.67 520.13 349.00 8.42 -0.480352 -0.279125 -0.529142 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 517.37 524.63 192.33 5.90 0.332604 -0.228545 -0.777565 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 508.85 527.83 157.00 5.13 0.310263 -0.228535 -0.781124 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 586.76 544.00 271.00 7.93 0.460341 -0.284475 -0.825050 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 589.25 511.99 177.20 5.82 0.498145 -0.253816 -0.768397 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 132.15 152.12 349.26 8.24 0.303365 0.190257 0.531073 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 160.07 137.52 253.50 7.10 0.220242 0.168243 0.552224 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 369.57 158.72 442.50 7.18 -0.314904 0.028078 0.320390 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 603.12 140.63 245.50 6.17 -0.857244 0.157427 0.132440 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 30.17 240.22 660.00 12.08 0.610063 0.296343 0.353146 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 127.93 234.12 713.50 13.53 0.411034 0.163515 0.312330 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 177.74 243.57 236.50 4.36 0.303396 0.101778 0.247655 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 173.07 249.22 174.00 3.50 0.321285 0.106411 0.234595 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 241.61 222.90 2551.00 22.13 0.111462 0.044402 0.255523 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 363.24 244.98 412.00 5.15 -0.211966 -0.012097 0.070265 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 587.94 230.89 1512.00 15.45 -0.772894 0.112214 -0.089154 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 390.99 270.86 8468.00 41.29 -0.264271 -0.011846 -0.037319 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 526.18 325.54 638.00 11.94 -0.558557 0.068584 -0.308223 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 608.79 311.61 313.00 8.24 -0.743421 0.135569 -0.316675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 72.45 399.18 2386.00 24.26 0.661304 0.284249 -0.112493 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 18.02 408.41 171.00 4.34 0.754789 0.360923 -0.086638 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 179.78 340.79 173.96 3.47 0.394421 0.117564 -0.048810 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 249.80 366.37 7135.80 39.04 0.233936 0.068252 -0.195914 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 195.59 375.77 1137.60 17.54 0.382872 0.122487 -0.168692 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 360.55 343.98 422.00 5.61 -0.101824 0.009171 -0.235195 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 367.21 338.92 193.50 2.83 -0.126090 0.006154 -0.225855 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 358.76 335.84 420.43 4.62 -0.104881 0.004730 -0.208756 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 518.99 406.08 3227.50 27.48 -0.457990 0.111174 -0.518189 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 451.91 334.54 1496.58 11.63 -0.365743 0.025155 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3143.32 28.11 -0.222918 0.180920 -0.713926 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 199.89 73.56 972.97 16.94 -0.046996 -0.184351 0.677404 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 289.22 25.54 3028.80 31.29 0.223444 -0.180391 0.713000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 331.96 80.17 155.00 4.47 0.284715 -0.105013 0.559400 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 345.11 72.00 142.50 4.07 0.325523 -0.111162 0.565636 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 397.56 70.21 2896.00 26.02 0.458732 -0.110854 0.517000 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 559.04 80.86 373.00 8.01 0.804966 -0.164802 0.319253 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 71.83 126.34 1436.39 15.37 -0.398737 -0.278874 0.618675 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 0.000 0.000 0.000 266.85 166.51 730.74 10.16 0.022216 -0.054772 0.397346 0.000 0.000 0.000 0.000 REF1K 0 0 0 0.000 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